Materials Data on CaHCl by Materials Project

doi:10.17188/1199767

Title: Materials Data on CaHCl by Materials Project

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Abstract

CaHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Ca–H bond lengths are 2.33 Å. There are four shorter (2.92 Å) and one longer (3.21 Å) Ca–Cl bond lengths. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-23859

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CaHCl; Ca-Cl-H

OSTI Identifier:: 1199767

DOI:: https://doi.org/10.17188/1199767

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                    The Materials Project. Materials Data on CaHCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199767.

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                    The Materials Project. Materials Data on CaHCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1199767

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                    The Materials Project. 2020.  
"Materials Data on CaHCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1199767.  https://www.osti.gov/servlets/purl/1199767. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199767,

  title        = {Materials Data on CaHCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Ca–H bond lengths are 2.33 Å. There are four shorter (2.92 Å) and one longer (3.21 Å) Ca–Cl bond lengths. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.},

  doi          = {10.17188/1199767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199767

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